2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone

C17H20N2O4 — CID 86740698

IUPAC2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone
SMILESCC(=O)NCC(=O)O.Cc1ccc(C(=O)c2cccn2C)cc1
InChIInChI=1S/C13H13NO.C4H7NO3/c1-10-5-7-11(8-6-10)13(15)12-4-3-9-14(12)2;1-3(6)5-2-4(7)8/h3-9H,1-2H3;2H2,1H3,(H,5,6)(H,7,8)
InChIKeyGZQHOTPDLORUIU-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.77
Rot. Bonds4

About 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone

2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone (PubChem CID 86740698) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone
PubChem CID86740698
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone
SMILESCC(=O)NCC(=O)O.Cc1ccc(C(=O)c2cccn2C)cc1
InChIInChI=1S/C13H13NO.C4H7NO3/c1-10-5-7-11(8-6-10)13(15)12-4-3-9-14(12)2;1-3(6)5-2-4(7)8/h3-9H,1-2H3;2H2,1H3,(H,5,6)(H,7,8)
InChIKeyGZQHOTPDLORUIU-UHFFFAOYSA-N
XLogP1.77
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone (CID 86740698) is 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone is CC(=O)NCC(=O)O.Cc1ccc(C(=O)c2cccn2C)cc1.
What is the InChIKey of 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone?
The InChIKey is GZQHOTPDLORUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO.C4H7NO3/c1-10-5-7-11(8-6-10)13(15)12-4-3-9-14(12)2;1-3(6)5-2-4(7)8/h3-9H,1-2H3;2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone?
2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 86740698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).